3-(1-hydroxy-3-oxo-4-phenylbutyl)-5-(2-methylpropyl)pyrrolidin-2-one

C18H25NO3 — CID 74342750

IUPAC3-(1-hydroxy-3-oxo-4-phenylbutyl)-5-(2-methylpropyl)pyrrolidin-2-one
SMILESCC(C)CC1CC(C(O)CC(=O)Cc2ccccc2)C(=O)N1
InChIInChI=1S/C18H25NO3/c1-12(2)8-14-10-16(18(22)19-14)17(21)11-15(20)9-13-6-4-3-5-7-13/h3-7,12,14,16-17,21H,8-11H2,1-2H3,(H,19,22)
InChIKeyKACACYYTPVUKSL-UHFFFAOYSA-N
MW303.40 g/mol
LogP2.10
Rot. Bonds7

About 3-(1-hydroxy-3-oxo-4-phenylbutyl)-5-(2-methylpropyl)pyrrolidin-2-one

3-(1-hydroxy-3-oxo-4-phenylbutyl)-5-(2-methylpropyl)pyrrolidin-2-one (PubChem CID 74342750) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 3-(1-hydroxy-3-oxo-4-phenylbutyl)-5-(2-methylpropyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-(1-hydroxy-3-oxo-4-phenylbutyl)-5-(2-methylpropyl)pyrrolidin-2-one
PubChem CID74342750
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name3-(1-hydroxy-3-oxo-4-phenylbutyl)-5-(2-methylpropyl)pyrrolidin-2-one
SMILESCC(C)CC1CC(C(O)CC(=O)Cc2ccccc2)C(=O)N1
InChIInChI=1S/C18H25NO3/c1-12(2)8-14-10-16(18(22)19-14)17(21)11-15(20)9-13-6-4-3-5-7-13/h3-7,12,14,16-17,21H,8-11H2,1-2H3,(H,19,22)
InChIKeyKACACYYTPVUKSL-UHFFFAOYSA-N
XLogP2.10
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Berkeleyamide A
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Mls003171156
CID 338072
3-hydroxy-N-(1-hydroxy-4-methylpentan-2-yl)-5-oxo-6-phenylhexanamide
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Streptopyrrolidine
CID 25033126
(4S,5S)-5-benzyl-4-hydroxypyrrolidin-2-one
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(1S,2R,3E,5R,7S,9E,11S,14R,15R,16S)-16-benzyl-2,5-dihydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-triene-6,18-dione
CID 118728997
(3R,5R)-5-[(2S)-butan-2-yl]-3-[(1S)-1-hydroxy-3-oxo-4-phenylbutyl]pyrrolidin-2-one
CID 163068284
(3S,4R)-3-fluoro-3-[(1S)-1-hydroxyethyl]-4-phenylpyrrolidin-2-one
CID 134964162
(1S,2R,3E,5R,7S,9E,11S,14S,15R,16S)-16-benzyl-2,5-dihydroxy-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-18-one
CID 168275469
(2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-2,7-dimethyl-8-phenyloctanamide
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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxy-3-oxo-4-phenylbutyl)-5-(2-methylpropyl)pyrrolidin-2-one?
The IUPAC name of 3-(1-hydroxy-3-oxo-4-phenylbutyl)-5-(2-methylpropyl)pyrrolidin-2-one (CID 74342750) is 3-(1-hydroxy-3-oxo-4-phenylbutyl)-5-(2-methylpropyl)pyrrolidin-2-one.
What is the SMILES notation for 3-(1-hydroxy-3-oxo-4-phenylbutyl)-5-(2-methylpropyl)pyrrolidin-2-one?
The canonical SMILES for 3-(1-hydroxy-3-oxo-4-phenylbutyl)-5-(2-methylpropyl)pyrrolidin-2-one is CC(C)CC1CC(C(O)CC(=O)Cc2ccccc2)C(=O)N1.
What is the InChIKey of 3-(1-hydroxy-3-oxo-4-phenylbutyl)-5-(2-methylpropyl)pyrrolidin-2-one?
The InChIKey is KACACYYTPVUKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-12(2)8-14-10-16(18(22)19-14)17(21)11-15(20)9-13-6-4-3-5-7-13/h3-7,12,14,16-17,21H,8-11H2,1-2H3,(H,19,22).
What are the key properties of 3-(1-hydroxy-3-oxo-4-phenylbutyl)-5-(2-methylpropyl)pyrrolidin-2-one?
3-(1-hydroxy-3-oxo-4-phenylbutyl)-5-(2-methylpropyl)pyrrolidin-2-one has a molecular weight of 303.40 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-3-oxo-4-phenylbutyl)-5-(2-methylpropyl)pyrrolidin-2-one is sourced from PubChem (CID 74342750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).